flutolanil_CONF12_water

Title:	flutolanil_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422439
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H16F3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
flutolanil_CONF12_water
F	-3.477805	2.849284	0.343255
F	-1.511465	2.057946	0.672560
F	-2.231957	2.369243	-1.334079
O	4.529915	-0.188666	-0.147271
O	-0.289662	0.108565	-1.155096
N	-0.175463	-1.017619	0.827679
C	4.274965	0.546880	-1.350762
C	-2.315933	-0.553101	-0.115389
C	1.199882	-1.144105	1.062279
C	3.518307	-0.728008	0.564407
C	-3.153294	0.566505	-0.122858
C	2.171485	-0.565801	0.245365
C	-0.823051	-0.437643	-0.205014
C	5.505437	1.393530	-1.599354
C	3.990340	-0.393080	-2.508626
C	1.571314	-1.880722	2.184525
C	3.893396	-1.467382	1.685960
C	-2.877915	-1.823475	-0.101359
C	-4.530688	0.396362	-0.124578
C	2.915119	-2.033061	2.483199
C	-2.591746	1.958271	-0.112779
C	-4.255417	-1.987804	-0.113439
C	-5.080853	-0.877315	-0.127329
H	3.424024	1.217537	-1.194106
H	1.870411	0.003973	-0.616357
H	-0.761270	-1.414615	1.548199
H	5.358816	1.998559	-2.493693
H	5.697395	2.072571	-0.768292
H	6.391042	0.775413	-1.755101
H	3.777429	0.184641	-3.408206
H	3.130621	-1.038714	-2.326464
H	4.853456	-1.028485	-2.713870
H	0.816446	-2.331402	2.816674
H	4.941584	-1.587415	1.926870
H	-2.237662	-2.695895	-0.100377
H	-5.193003	1.250461	-0.117501
H	3.203747	-2.605088	3.354794
H	-4.676767	-2.983538	-0.111942
H	-6.155567	-0.993816	-0.132779

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C21	1.336777
F2	C21	1.339291
F3	C21	1.337879
O4	C7	1.433324
O4	C10	1.349343
O5	C13	1.218812
N6	C9	1.400932
N6	H26	1.009913
N6	C13	1.349888
C7	C15	1.518284
C7	H24	1.094725
C7	C14	1.514158
C8	C11	1.398123
C8	C13	1.500020
C8	C18	1.389198
C9	C12	1.394918
C9	C16	1.392840
C10	C17	1.394721
C10	C12	1.393567
C11	C21	1.500817
C11	C19	1.387864
C12	H25	1.076036
C14	H29	1.091156
C14	H27	1.089679
C14	H28	1.090233
C15	H30	1.090109
C15	H32	1.091253
C15	H31	1.090478
C16	C20	1.385000
C16	H33	1.082844
C17	H34	1.082194
C17	C20	1.382971
C18	H35	1.082147
C18	C22	1.387322
C19	H36	1.080831
C19	C23	1.387423
C20	H37	1.081757
C22	H38	1.081214
C22	C23	1.383735
C23	H39	1.081024

Solvation input


CPCM Dielectric	-0.03393993Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1162.34448745	Eh
Nuclear Repulsion	1930.36146658	Eh
Electronic Energy	-3092.70595403	Eh
One Electron Energy	-5427.66215363	Eh
Two Electron Energy	2334.95619960	Eh
Potential Energy	-2320.08596372	Eh
Kinetic Energy	1157.74147627	Eh
Virial Ratio	2.00397585
Dispersion correction	-0.016955102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.91725	-31.58410	-1.66685
y	-15.54673	13.68937	-1.85736
z	-5.41711	6.42888	1.01177
μ [Debye]			6.84487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.34448745	Eh
Final Single Point Energy	-1162.36144255
CPCM Dielectric	-0.03393993	Eh
Nuclear Repulsion	1930.36146658	Eh
Dispersion correction	-0.016955102	Eh

Report data

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